1-[(2S)-2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 829492
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c12c(noc2CCN(C(=O)[C@H]2N(C(=O)C)CCC2)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H23N3O3/c1-15(27)26-12-5-10-20(26)23(28)25-13-11-21-19(14-25)22(24-29-21)18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9,20H,5,10-14H2,1H3/t20-/m0/s1
• InChIKey: HWPNOSSZEGZLNX-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(2S)-2-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone
• Synonyms: 5-(1-acetyl-L-prolyl)-3-(1-naphthyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.980474
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9959693
• LogD (pH = 7.4): 1.9959695
• Log P: 1.9959695
• Molar Refractivity: 109.8123 cm^3
• Polarizability: 44.149395 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.06
• LOG S: -3.03
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 2